(1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one

C23H16N2OS2 — CID 76900097

IUPAC(1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one
SMILESO=C(/C=C/c1cccs1)/C=C/c1ccccc1Sc1ncnc2ccccc12
InChIInChI=1S/C23H16N2OS2/c26-18(13-14-19-7-5-15-27-19)12-11-17-6-1-4-10-22(17)28-23-20-8-2-3-9-21(20)24-16-25-23/h1-16H/b12-11+,14-13+
InChIKeyVUESZGWRCWLJGW-LDHFCIDVSA-N
MW400.53 g/mol
LogP6.14
Rot. Bonds6

About (1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one

(1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one (PubChem CID 76900097) has the molecular formula C23H16N2OS2 and a molecular weight of 400.53 g/mol. Its IUPAC name is (1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one
PubChem CID76900097
Molecular FormulaC23H16N2OS2
Molecular Weight400.53 g/mol
Exact Mass400.07
IUPAC Name(1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one
SMILESO=C(/C=C/c1cccs1)/C=C/c1ccccc1Sc1ncnc2ccccc12
InChIInChI=1S/C23H16N2OS2/c26-18(13-14-19-7-5-15-27-19)12-11-17-6-1-4-10-22(17)28-23-20-8-2-3-9-21(20)24-16-25-23/h1-16H/b12-11+,14-13+
InChIKeyVUESZGWRCWLJGW-LDHFCIDVSA-N
XLogP6.14
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one with MolForge

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Related Compounds

N-cyclohexyl-N-methyl-2-quinazolin-4-ylsulfanylacetamide
CID 2379159
4-((3-Methylbenzyl)thio)quinazoline
CID 7117226
4-Benzylthioquinazoline
CID 248346
2-(2-Phenyl-quinazolin-4-ylsulfanyl)-N-thiazol-2-yl-acetamide
CID 1072346
N-(3-cyanothiophen-2-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 2369720
1-(3,5-Dimethyl-1-piperidinyl)-2-[[2-(thiophen-2-ylmethyl)-4-quinazolinyl]thio]ethanone
CID 3221486
1-(Pyrrolidin-1-yl)-2-(quinazolin-4-ylthio)ethanone
CID 4551247
2-Quinazolin-4-ylsulfanyl-1-thiophen-2-ylethanone
CID 4882470
4-[(4-Fluorophenyl)methylsulfanyl]quinazoline
CID 6710525
4-Ethylsulfanyl-2-thiophen-2-ylquinazoline
CID 2570683
N-(2-phenylethyl)-2-(quinazolin-4-ylsulfanyl)acetamide
CID 2595072
4-[(2-Methylphenyl)methylsulfanyl]quinazoline
CID 7117225

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one (CID 76900097) is (1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one is O=C(/C=C/c1cccs1)/C=C/c1ccccc1Sc1ncnc2ccccc12.
What is the InChIKey of (1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one?
The InChIKey is VUESZGWRCWLJGW-LDHFCIDVSA-N. The full InChI is InChI=1S/C23H16N2OS2/c26-18(13-14-19-7-5-15-27-19)12-11-17-6-1-4-10-22(17)28-23-20-8-2-3-9-21(20)24-16-25-23/h1-16H/b12-11+,14-13+.
What are the key properties of (1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one?
(1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one has a molecular weight of 400.53 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(2-quinazolin-4-ylsulfanylphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one is sourced from PubChem (CID 76900097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).